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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Volume
✕
1
B
30
324.300
1350.429
2
B
36
389.160
1610.767
3
B
16
172.960
1073.421
4
B
42
454.020
1848.329
5
B
48
518.880
2127.808
6
B
12
129.720
799.518
7
B
22
237.820
1455.555
8
B
22
237.820
1454.769
9
B
42
454.020
1865.752
10
B
48
518.880
2119.239
11
B
54
583.740
2392.389
12
B
18
194.580
1181.800
13
B
54
583.740
2379.258
14
B
60
648.600
2646.235
15
B
24
259.440
1562.841
16
B
30
324.300
1323.935
17
B
36
389.160
1585.469
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